Disodium hydrogen citrate sesquihydrate, Na₂HC₆H₅O₇(H₂O)_1.5

The crystal structure of disodium hydrogen citrate sesquihydrate has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques.

Key indicators

Structure: na2c

• Single-crystal X-ray study
• T = 100 K
• R factor = 0.026
• wR factor = 0.070
• Data-to-parameter ratio = 8.7

checkCIF/PLATON results

No syntax errors found



Datablock: na2c



Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full value Low .      0.966 Note
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       8.74 Note
PLAT222_ALERT_3_C Non-Solvent Resd 1   H Uiso(max)/Uiso(min) Range       10.0 Ratio
PLAT303_ALERT_2_C Full Occupancy H-Atom  H19    with # Connections       2.00 Check
PLAT303_ALERT_2_C Full Occupancy H-Atom  H19A   with # Connections       2.00 Check
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1 Note
              C12 H18 Na4 O17
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.599        115 Report

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          3 Info
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT793_ALERT_4_G The Model has Chirality at C3      (Centro SPGR)          R Verify
PLAT804_ALERT_5_G Number of ARU-Code Packing Problem(s) in PLATON           4 Info
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) Still          94 %
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density           9 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   7 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   6 ALERT level G = General information/check it is not something unexpected

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check




Datablock: na2c_DFT



Alert level A
CHEM001_ALERT_1_A  _chemical_formula_sum is missing
            Chemical formula as sum of elements.
            The following tests will not be performed.
            CELLZ_01,CHEMS_01,CHEMW_01

Author Response: Present at line 285.

EXPT001_ALERT_1_A  _exptl_crystal_density_diffrn is missing
            Density calculated from unit cell and contents (Mg m-3).
            The following tests will not be performed.
            DENSD_01,DENSX_01

Author Response: This is a DFT calculation.

EXPT002_ALERT_1_A  _exptl_crystal_density_meas is missing, although a method
            has been given. Density measured experimentally (Mg m-3).
            The following tests will not be performed.
            DENSX_01

Author Response: This is a DFT calculation.

DIFF001_ALERT_1_A  _diffrn_radiation_type is missing
            The radiation type should contain one of the following
            *  'Cu K\a'
            *  'Mo K\a'
            *  'Ag K\a'
            *  neutron
            *  synchrotron
            The following tests will not be performed.
            ABSMU_01,ABSTM_02,CRYSS_01,RADNW_01

Author Response: This is a DFT calculation.

DIFF002_ALERT_1_A  _diffrn_radiation_wavelength is missing
            Radiation wavelength (A).
            The following tests will not be performed.
            RADNW_01,REFLT_03,REFNR_01,THETM_01

Author Response: This is a DFT calculation.

EXPT004_ALERT_1_A  _exptl_absorpt_coefficient_mu is missing
            Linear absorption coefficient (mm-1).
            The following tests will not be performed.
            ABSMU_01,ABSTM_02

Author Response: This is a DFT calculation.

EXPT005_ALERT_1_A  _exptl_crystal_description is missing
            Crystal habit description.
            The following tests will not be performed.
            CRYSR_01

Author Response: This is a DFT calculation.

EXPT009_ALERT_1_A  No crystal dimensions have been given.
            The following tests will not be performed.
            CRYSS_01,CRYSS_02

Author Response: This is a DFT calculation.

EXPT010_ALERT_1_A  _exptl_crystal_colour (_pd_char_colour for powder) is missing
            Crystal colour.
            The following tests will not be performed.
            CRYSC_01

Author Response: This is a DFT calculation.

DIFF003_ALERT_1_A  _diffrn_measurement_device_type is missing
            Diffractometer make and type. Replaces _diffrn_measurement_type.

Author Response: This is a DFT calculation.

DIFF005_ALERT_1_A  _diffrn_measurement_method is missing
            Mode of intensity measurement and scan.

Author Response: This is a DFT calculation.

DIFF007_ALERT_1_A  _diffrn_reflns_number is missing
            Total number of reflections measured.
            The following tests will not be performed.
            REFLG_01,REFLT_01

Author Response: This is a DFT calculation.

REFL001_ALERT_1_A  _reflns_number_total is missing
            Number of symmetry-independent reflections.
            The following tests will not be performed.
            REFLT_01,REFLT_02,REFLT_03,REFNR_01

Author Response: This is a DFT calculation.

REFL002_ALERT_1_A  _reflns_number_gt is missing
            Number of reflections > sigma threshold.
            The following tests will not be performed.
            REFLG_01,REFLT_02

Author Response: This is a DFT calculation.

REFL004_ALERT_1_A  _reflns_threshold_expression is missing
            Sigma expression for F, F2 or I threshold.
            The following tests will not be performed.
            REFLE_01

Author Response: This is a DFT calculation.

DIFF008_ALERT_1_A  _diffrn_reflns_theta_max is missing
            Maximum theta of measured reflections.
            The following tests will not be performed
            REFLT_03,REFNR_01,THETM_01

Author Response: This is a DFT calculation.

DIFF013_ALERT_1_A  _diffrn_reflns_limit_h_min is missing
            Minimum h index of measured data.
            The following tests will not be performed
            REFLL_01

Author Response: This is a DFT calculation.

DIFF014_ALERT_1_A  _diffrn_reflns_limit_h_max is missing
            Maximum h index of measured data.
            The following tests will not be performed
            REFLL_01

Author Response: This is a DFT calculation.

DIFF015_ALERT_1_A  _diffrn_reflns_limit_k_min is missing
            Minimum k index of measured data.
            The following tests will not be performed
            REFLL_01

Author Response: This is a DFT calculation.

DIFF016_ALERT_1_A  _diffrn_reflns_limit_k_max is missing
            Maximum k index of measured data.
            The following tests will not be performed
            REFLL_01

Author Response: This is a DFT calculation.

DIFF017_ALERT_1_A  _diffrn_reflns_limit_l_min is missing
            Minimum l index of measured data.
            The following tests will not be performed
            REFLL_01

Author Response: This is a DFT calculation.

DIFF018_ALERT_1_A  _diffrn_reflns_limit_l_max is missing
            Maximum l index of measured data.
            The following tests will not be performed
            REFLL_01

Author Response: This is a DFT calculation.

REFI001_ALERT_1_A  _refine_ls_structure_factor_coef is missing
            The structure factor coefficient should be one of the following
            *  Inet
            *  Fsqd
            *  F
            The following tests will not be performed
            FCOEF_01

Author Response: This is a DFT calculation.

REFI003_ALERT_1_A  _refine_ls_R_factor_gt is missing
            R factor of F for reflections > threshold.
            The following tests will not be performed
            RFACG_01

Author Response: This is a DFT calculation.

REFI005_ALERT_1_A  _refine_ls_wR_factor_ref is missing
            R factor of coefficient for refinement reflections.
            The following tests will not be performed
            RFACR_01

Author Response: This is a DFT calculation.

REFI007_ALERT_1_A  _refine_ls_goodness_of_fit_ref is missing
            Goodness of fit S for refinement reflections.
            The following tests will not be performed
            GOODF_01

Author Response: This is a DFT calculation.

REFI009_ALERT_1_A  _refine_ls_number_reflns is missing
            Number of reflections used in refinement.
            The following test will not be performed
            REFNR_01

Author Response: This is a DFT calculation.

REFI010_ALERT_1_A  _refine_ls_number_parameters is missing
            Number of parameters refined.
            The following tests will not be performed
            REFNR_01

Author Response: This is a DFT calculation.

REFI011_ALERT_1_A  _refine_ls_weighting_scheme is missing
            The weighting scheme should be one of the following
            *  sigma
            *  calc
            The following tests will not be performed
            WEIGH_01

Author Response: This is a DFT calculation.

REFI014_ALERT_1_G  _refine_ls_hydrogen_treatment is missing
            Code for H-atom treatment.
            The following tests will not be performed
            HYDTR_01
REFI015_ALERT_1_A  _refine_ls_shift/su_max is missing
            Maximum shift/s.u. ratio after final refinement cycle.
            The following tests will not be performed
            SHFSU_01

Author Response: This is a DFT calculation.

REFI017_ALERT_1_A  _refine_diff_density_max is missing
            Maximum value of final difference map (e A-3).
            The following tests will not be performed
            DIFMN_01,DIFMX_01,DIFMX_02

Author Response: This is a DFT calculation.

REFI018_ALERT_1_A  _refine_diff_density_min is missing
            Minimum value of final difference map (e A-3).
            The following tests will not be performed
            DIFMN_01,DIFMN_02,DIFMN_03

Author Response: This is a DFT calculation.

ABSTY01_ALERT_1_A  The absorption correction should be one of the following
            *  none
            *  analytical
            *  integration
            *  numerical
            *  gaussian
            *  empirical
            *  psi-scan
            *  multi-scan
            *  refdelf
            *  sphere
            *  cylinder

Author Response: This is a DFT calculation.

PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full value Low .      0.000 Note

Author Response: This is a DFT calculation.

PLAT044_ALERT_1_A Calculated and Reported Density Dx  Differ by ..     1.8881 Check

Author Response: This is a DFT calculation.

PLAT047_ALERT_1_A SumFormula Not Given ...........................     Please Do !

Author Response: Present at line 185

PLAT050_ALERT_1_A Absorption Coefficient mu Not Given ............     Please Do !

Author Response: This is a DFT calculation.

PLAT086_ALERT_2_A Unsatisfactory S Value (Too Low or Not Given) ..       0.00 Check

Author Response: This is a DFT calculation.

PLAT091_ALERT_1_A No Wavelength found in CIF - 0.71073 Ang Assumed     Please Check

Author Response: This is a DFT calculation.

PLAT183_ALERT_1_A Missing _cell_measurement_reflns_used value ....     Please Do !

Author Response: This is a DFT calculation.

PLAT184_ALERT_1_A Missing _cell_measurement_theta_min value ......     Please Do !

Author Response: This is a DFT calculation.

PLAT185_ALERT_1_A Missing _cell_measurement_theta_max value ......     Please Do !

Author Response: This is a DFT calculation.

PLAT198_ALERT_1_A Missing _diffrn_ambient_temperature   Datum ....     Please Add

Author Response: This is a DFT calculation.

PLAT920_ALERT_1_A Theta(Max)  in CIF and FCF Differ by ........... 1000024.19 Degree

Author Response: This is a DFT calculation.

PLAT975_ALERT_2_A Check Calcd Residual Density  0.42A From     O2W       2.89 eA-3

Author Response: The fcf file was submitted twice to permit submission of the paper, so this alert is not relevant for the DFT calculation.

PLAT975_ALERT_2_A Check Calcd Residual Density  0.42A From     O1W       2.75 eA-3

Author Response: The fcf file was submitted twice to permit submission of the paper, so this alert is not relevant for the DFT calculation.

PLAT975_ALERT_2_A Check Calcd Residual Density  0.51A From     O3W       2.14 eA-3

Author Response: The fcf file was submitted twice to permit submission of the paper, so this alert is not relevant for the DFT calculation.

Alert level B
PLAT025_ALERT_1_B Hmin..Lmax Data Incomplete or Missing ..........     Please Check
PLAT971_ALERT_2_B Check Calcd Residual Density  0.42A From     O2W       2.89 eA-3
PLAT971_ALERT_2_B Check Calcd Residual Density  0.35A From     Na1       2.87 eA-3
PLAT971_ALERT_2_B Check Calcd Residual Density  0.50A From    O10A       2.78 eA-3
PLAT971_ALERT_2_B Check Calcd Residual Density  0.40A From     O11       2.75 eA-3
PLAT971_ALERT_2_B Check Calcd Residual Density  0.42A From     O1W       2.75 eA-3
PLAT971_ALERT_2_B Check Calcd Residual Density  0.37A From     Na4       2.74 eA-3
PLAT972_ALERT_2_B Check Calcd Residual Density  0.43A From     Na1      -2.84 eA-3
PLAT972_ALERT_2_B Check Calcd Residual Density  0.27A From    O10A      -2.82 eA-3
PLAT972_ALERT_2_B Check Calcd Residual Density  0.31A From     Na4      -2.52 eA-3

Alert level C
ABSTY02_ALERT_1_C  An _exptl_absorpt_correction_type has been given without
            a literature citation. This should be contained in the
            _exptl_absorpt_process_details field.
            Absorption correction given as Not Given
PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given .....     Please Do !
PLAT141_ALERT_4_C s.u. on a - Axis Small or Missing ..............    0.00000 Ang.
PLAT142_ALERT_4_C s.u. on b - Axis Small or Missing ..............    0.00000 Ang.
PLAT143_ALERT_4_C s.u. on c - Axis Small or Missing ..............    0.00000 Ang.
PLAT144_ALERT_4_C s.u. on alpha    Small or Missing ..............     0.0000 Degree
PLAT145_ALERT_4_C s.u. on beta     Small or Missing ..............     0.0000 Degree
PLAT146_ALERT_4_C s.u. on gamma    Small or Missing ..............     0.0000 Degree
PLAT151_ALERT_1_C No s.u. (esd) Given on Volume ..................     Please Do !
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        NA1 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        NA2 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        NA3 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        NA4 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .         O7 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .         O8 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .         O9 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        O10 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        O11 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        O12 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        O13 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .         C1 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .         C2 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .         C3 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .         C4 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .         C5 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .         C6 Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        O7A Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        O8A Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        O9A Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .       O10A Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .       O11A Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .       O12A Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .       O13A Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        C1A Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        C2A Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        C3A Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        C4A Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        C5A Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        C6A Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        O1W Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        O2W Check
PLAT161_ALERT_4_C Missing or Zero s.u. (esd) on x-coordinate for .        O3W Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        NA1 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        NA2 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        NA3 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        NA4 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .         O7 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .         O8 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .         O9 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        O10 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        O11 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        O12 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        O13 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .         C1 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .         C2 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .         C3 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .         C4 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .         C5 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .         C6 Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        O7A Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        O8A Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        O9A Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .       O10A Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .       O11A Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .       O12A Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .       O13A Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        C1A Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        C2A Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        C3A Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        C4A Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        C5A Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        C6A Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        O1W Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        O2W Check
PLAT162_ALERT_4_C Missing or Zero s.u. (esd) on y-coordinate for .        O3W Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        NA1 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        NA2 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        NA3 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        NA4 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .         O7 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .         O8 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .         O9 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        O10 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        O11 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        O12 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        O13 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .         C1 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .         C2 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .         C3 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .         C4 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .         C5 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .         C6 Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        O7A Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        O8A Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        O9A Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .       O10A Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .       O11A Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .       O12A Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .       O13A Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        C1A Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        C2A Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        C3A Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        C4A Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        C5A Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        C6A Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        O1W Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        O2W Check
PLAT163_ALERT_4_C Missing or Zero s.u. (esd) on z-coordinate for .        O3W Check
PLAT303_ALERT_2_C Full Occupancy H-Atom  H19    with # Connections       2.00 Check
PLAT303_ALERT_2_C Full Occupancy H-Atom  H19A   with # Connections       2.00 Check
PLAT762_ALERT_1_C CIF Contains no X-Y-H or H-Y-H Angles ..........     Please Check
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1 Note
              C12 H18 Na4 O17
PLAT971_ALERT_2_C Check Calcd Residual Density  0.41A From     O9A       2.47 eA-3
PLAT971_ALERT_2_C Check Calcd Residual Density  0.63A From    O13A       2.27 eA-3
PLAT971_ALERT_2_C Check Calcd Residual Density  0.51A From     O3W       2.14 eA-3
PLAT971_ALERT_2_C Check Calcd Residual Density  0.37A From     Na2       2.08 eA-3
PLAT971_ALERT_2_C Check Calcd Residual Density  0.45A From    O12A       2.01 eA-3
PLAT971_ALERT_2_C Check Calcd Residual Density  0.42A From     O13       2.01 eA-3
PLAT971_ALERT_2_C Check Calcd Residual Density  0.50A From      C4       1.78 eA-3
PLAT971_ALERT_2_C Check Calcd Residual Density  0.49A From      O9       1.73 eA-3
PLAT971_ALERT_2_C Check Calcd Residual Density  0.25A From     Na3       1.70 eA-3
PLAT971_ALERT_2_C Check Calcd Residual Density  0.26A From     O8A       1.57 eA-3
PLAT971_ALERT_2_C Check Calcd Residual Density  0.35A From     C6A       1.53 eA-3
PLAT972_ALERT_2_C Check Calcd Residual Density  0.34A From     O1W      -2.48 eA-3
PLAT972_ALERT_2_C Check Calcd Residual Density  0.41A From     O9A      -2.32 eA-3
PLAT972_ALERT_2_C Check Calcd Residual Density  0.34A From     O11      -2.25 eA-3
PLAT972_ALERT_2_C Check Calcd Residual Density  0.37A From     O2W      -2.14 eA-3
PLAT972_ALERT_2_C Check Calcd Residual Density  0.42A From    O13A      -2.07 eA-3
PLAT972_ALERT_2_C Check Calcd Residual Density  0.41A From     Na2      -1.97 eA-3
PLAT972_ALERT_2_C Check Calcd Residual Density  0.39A From     Na3      -1.88 eA-3
PLAT972_ALERT_2_C Check Calcd Residual Density  0.29A From     O3W      -1.83 eA-3
PLAT972_ALERT_2_C Check Calcd Residual Density  0.33A From      O9      -1.75 eA-3
PLAT972_ALERT_2_C Check Calcd Residual Density  0.31A From     O13      -1.73 eA-3
PLAT972_ALERT_2_C Check Calcd Residual Density  0.33A From     C6A      -1.73 eA-3
PLAT972_ALERT_2_C Check Calcd Residual Density  0.31A From      C4      -1.67 eA-3
PLAT972_ALERT_2_C Check Calcd Residual Density  0.36A From     O8A      -1.65 eA-3
PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density           0 Note

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          3 Info
PLAT005_ALERT_5_G No Embedded Refinement Details found  in the CIF     Please Do !
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............         10 Report
PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)         0. Degree
PLAT194_ALERT_1_G Missing _cell_measurement_reflns_used Datum ....     Please Add
PLAT195_ALERT_1_G Missing _cell_measurement_theta_max   Datum ....     Please Add
PLAT196_ALERT_1_G Missing _cell_measurement_theta_min   Datum ....     Please Add
PLAT726_ALERT_2_G H...A   Calc    11.03000, Rep     1.39300 Dev...       9.64 Ang.
              H19A   -O12       1.555   1.555
PLAT726_ALERT_2_G H...A   Calc     3.19000, Rep     1.72500 Dev...       1.47 Ang.
              H16A   -O11A      1.555   1.555 ......... Bond #         81 Check
PLAT726_ALERT_2_G H...A   Calc     3.42000, Rep     1.76000 Dev...       1.66 Ang.
              H16    -O11       1.555   1.555 ......... Bond #         81 Check
PLAT726_ALERT_2_G H...A   Calc     7.86000, Rep     1.80600 Dev...       6.05 Ang.
              H1W    -O10       1.555   1.555 ......... Bond #         81 Check
PLAT726_ALERT_2_G H...A   Calc     5.36000, Rep     1.94500 Dev...       3.41 Ang.
              H6W    -O9A       1.555   1.555 ......... Bond #         81 Check
PLAT726_ALERT_2_G H...A   Calc    10.07000, Rep     2.12200 Dev...       7.95 Ang.
              H2W    -O10A      1.555   1.555
PLAT726_ALERT_2_G H...A   Calc    12.21000, Rep     2.17100 Dev...      10.04 Ang.
              H4W    -O12       1.555   1.555
PLAT726_ALERT_2_G H...A   Calc     8.06000, Rep     2.14600 Dev...       5.91 Ang.
              H3W    -O8        1.555   1.555 ......... Bond #         81 Check
PLAT726_ALERT_2_G H...A   Calc     3.92000, Rep     2.50300 Dev...       1.42 Ang.
              H3W    -O1W       1.555   1.555 ......... Bond #         81 Check
PLAT727_ALERT_1_G D...A   Calc    10.24020, Rep     2.46500 Dev...       7.78 Ang.
              O7A    -O12       1.555   1.555
PLAT727_ALERT_1_G D...A   Calc     3.24578, Rep     2.69800 Dev...       0.55 Ang.
              O13A   -O11A      1.555   1.555 ......... Bond #         81 Check
PLAT727_ALERT_1_G D...A   Calc     3.30414, Rep     2.74300 Dev...       0.56 Ang.
              O13    -O11       1.555   1.555 ......... Bond #         81 Check
PLAT727_ALERT_1_G D...A   Calc     7.36004, Rep     2.77200 Dev...       4.59 Ang.
              O1W    -O10       1.555   1.555 ......... Bond #         81 Check
PLAT727_ALERT_1_G D...A   Calc     5.50040, Rep     2.88100 Dev...       2.62 Ang.
              O3W    -O9A       1.555   1.555 ......... Bond #         81 Check
PLAT727_ALERT_1_G D...A   Calc     9.95730, Rep     3.06700 Dev...       6.89 Ang.
              O1W    -O10A      1.555   1.555
PLAT727_ALERT_1_G D...A   Calc    12.29270, Rep     2.87700 Dev...       9.42 Ang.
              O2W    -O12       1.555   1.555
PLAT727_ALERT_1_G D...A   Calc     7.53674, Rep     2.94600 Dev...       4.59 Ang.
              O2W    -O8        1.555   1.555 ......... Bond #         81 Check
PLAT727_ALERT_1_G D...A   Calc     3.61654, Rep     3.16600 Dev...       0.45 Ang.
              O2W    -O1W       1.555   1.555 ......... Bond #         81 Check
PLAT728_ALERT_1_G D-H..A  Calc       41.00, Rep      171.10 Dev...     130.10 Degree
              O7A  -H19A -O12     1.555   1.555   1.555      #          0
PLAT728_ALERT_1_G D-H..A  Calc       84.00, Rep      168.30 Dev...      84.30 Degree
              O13A -H16A -O11A    1.555   1.555   1.555      #          0
PLAT728_ALERT_1_G D-H..A  Calc       75.00, Rep      173.40 Dev...      98.40 Degree
              O13  -H16  -O11     1.555   1.555   1.555      #          0
PLAT728_ALERT_1_G D-H..A  Calc       56.00, Rep      165.00 Dev...     109.00 Degree
              O1W  -H1W  -O10     1.555   1.555   1.555      #          0
PLAT728_ALERT_1_G D-H..A  Calc       93.00, Rep      159.00 Dev...      66.00 Degree
              O3W  -H6W  -O9A     1.555   1.555   1.555      #          0
PLAT728_ALERT_1_G D-H..A  Calc       80.00, Rep      161.40 Dev...      81.40 Degree
              O1W  -H2W  -O10A    1.555   1.555   1.555      #          0
PLAT728_ALERT_1_G D-H..A  Calc       92.00, Rep      128.50 Dev...      36.50 Degree
              O2W  -H4W  -O12     1.555   1.555   1.555      #          0
PLAT728_ALERT_1_G D-H..A  Calc       54.00, Rep      138.60 Dev...      84.60 Degree
              O2W  -H3W  -O8      1.555   1.555   1.555      #          0
PLAT728_ALERT_1_G D-H..A  Calc       65.00, Rep      125.30 Dev...      60.30 Degree
              O2W  -H3W  -O1W     1.555   1.555   1.555      #          0
PLAT793_ALERT_4_G The Model has Chirality at C3      (Centro SPGR)          S Verify
PLAT804_ALERT_5_G Number of ARU-Code Packing Problem(s) in PLATON           4 Info
PLAT808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found     Please Check
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) Still          94 %
PLAT956_ALERT_1_G Calculated (ThMax) and Actual (FCF) Hmax Differ          10 Units
PLAT957_ALERT_1_G Calculated (ThMax) and Actual (FCF) Kmax Differ          12 Units
PLAT958_ALERT_1_G Calculated (ThMax) and Actual (FCF) Lmax Differ          13 Units
PLAT980_ALERT_1_G No Anomalous Scattering Factors Found in CIF ...     Please Check

  47 ALERT level A = Most likely a serious problem - resolve or explain
  10 ALERT level B = A potentially serious problem, consider carefully
 137 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  43 ALERT level G = General information/check it is not something unexpected

  73 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  49 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
 108 ALERT type 4 Improvement, methodology, query or suggestion
   5 ALERT type 5 Informative message, check

---

Computing details

Data collection: APEX2 (Bruker, 2006) for na2c. Cell refinement: SAINT (Bruker, 2006) for na2c. Data reduction: SAINT (Bruker, 2006) for na2c. Program(s) used to solve structure: XM (Bruker, 2004) for na2c. Program(s) used to refine structure: XL (Bruker, 2004) for na2c. Molecular graphics: OLEX2 (Dolomanov et al., 2009), DIAMOND (Brandenburg, 2006) and Materials Studio (Dassault Systemes, 2014) for na2c. Software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009) for na2c.

(na2c) Disodium hydrogen citrate sesquihydrate

Crystal data

2Na^+·C6H6O7^2^−·1.5H2O	Z = 4
Mr = 263.11	F(000) = 540
Triclinic, P1	Dx = 1.888 Mg m^−3
a = 8.6713 (3) Å	Cu Kα radiation, λ = 1.54184 Å
b = 10.6475 (4) Å	Cell parameters from 7113 reflections
c = 10.9961 (4) Å	θ = 4.4–67.1°
α = 68.461 (1)°	µ = 2.34 mm^−1
β = 79.617 (2)°	T = 100 K
γ = 81.799 (2)°	Rod, colourless
V = 925.63 (6) Å^3	0.24 × 0.14 × 0.06 mm

Data collection

Bruker Kappa APEX CCD area detector diffractometer	3235 independent reflections
Radiation source: microsource	3137 reflections with I > 2σ(I)
MX optics monochromator	Rint = 0.021
Detector resolution: 8 pixels mm^-1	θmax = 67.6°, θmin = 4.4°
ω and φ scans	h = −7→10
Absorption correction: multi-scan (SADABS; Bruker, 2006)	k = −12→12
Tmin = 0.652, Tmax = 0.753	l = −13→12
9177 measured reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.026	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.070	All H-atom parameters refined
S = 1.10	w = 1/[σ^2(Fo^2) + (0.0351P)^2 + 0.4756P] where P = (Fo^2 + 2Fc^2)/3
3235 reflections	(Δ/σ)max = 0.002
370 parameters	Δρmax = 0.36 e Å^−3
0 restraints	Δρmin = −0.31 e Å^−3

Special details

Experimental. SADABS (Bruker,2006) was used for absorption correction. R(int) was 0.0787 before and 0.0318 after correction. The Ratio of minimum to maximum transmission is 0.8655. The λ/2 correction factor is 0.0015.

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Na1	−0.36905 (6)	0.67174 (5)	1.09406 (5)	0.01145 (13)
Na2	−0.26692 (6)	0.20337 (5)	0.79550 (5)	0.01118 (14)
Na3	0.08801 (6)	1.08405 (5)	0.67885 (5)	0.01112 (13)
Na4	0.34928 (6)	0.86038 (5)	0.85665 (5)	0.01460 (14)
O1W	0.26747 (14)	0.99605 (11)	0.99770 (10)	0.0155 (2)
H1W	0.333 (3)	1.053 (3)	0.943 (3)	0.047 (7)*
H2W	0.181 (3)	1.034 (2)	0.983 (2)	0.037 (6)*
O2W	0.62348 (12)	0.82465 (11)	0.87230 (11)	0.0161 (2)
H3W	0.679 (3)	0.886 (3)	0.849 (3)	0.047 (7)*
H4W	0.647 (4)	0.789 (3)	0.814 (3)	0.067 (9)*
O3W	0.09169 (12)	0.84523 (10)	0.82906 (11)	0.0134 (2)
H5W	0.065 (3)	0.813 (2)	0.779 (2)	0.036 (6)*
H6W	0.029 (3)	0.813 (2)	0.901 (2)	0.029 (5)*
O7	−0.16831 (11)	0.95459 (10)	0.52380 (9)	0.0127 (2)
O8	−0.20033 (11)	1.04882 (10)	0.67830 (9)	0.0123 (2)
O9	−0.63550 (11)	1.06594 (9)	0.68976 (9)	0.0109 (2)
O10	−0.53711 (11)	1.17365 (9)	0.79545 (9)	0.0107 (2)
O11	−0.46736 (11)	1.50841 (9)	0.30164 (9)	0.0108 (2)
O12	−0.49461 (11)	1.33279 (9)	0.24551 (9)	0.0114 (2)
O13	−0.36210 (11)	1.32227 (10)	0.57450 (9)	0.0098 (2)
H16	−0.419 (2)	1.378 (2)	0.603 (2)	0.023 (5)*
C1	−0.23366 (15)	1.04395 (13)	0.57558 (13)	0.0091 (3)
C2	−0.35405 (16)	1.14161 (13)	0.49599 (13)	0.0092 (3)
H14	−0.413 (2)	1.0882 (17)	0.4733 (16)	0.009 (4)*
H15	−0.291 (2)	1.1960 (18)	0.4148 (18)	0.015 (4)*
C3	−0.46014 (15)	1.23514 (13)	0.55909 (13)	0.0087 (3)
C4	−0.58579 (15)	1.31651 (13)	0.46879 (13)	0.0094 (3)
H17	−0.648 (2)	1.3845 (17)	0.5050 (17)	0.011 (4)*
H18	−0.6557 (19)	1.2561 (16)	0.4648 (15)	0.006 (4)*
C5	−0.51150 (15)	1.39448 (13)	0.33037 (13)	0.0090 (3)
C6	−0.55179 (15)	1.15103 (13)	0.69346 (13)	0.0087 (3)
O7A	−0.33313 (12)	0.47238 (10)	1.04866 (9)	0.0137 (2)
O8A	−0.32692 (11)	0.32406 (9)	0.94823 (9)	0.0112 (2)
O9A	0.10082 (11)	0.29981 (10)	0.93250 (9)	0.0125 (2)
O10A	0.00229 (11)	0.19514 (9)	0.82508 (10)	0.0118 (2)
O11A	−0.01900 (11)	0.69477 (9)	0.48444 (9)	0.0112 (2)
O12A	−0.01213 (11)	0.75754 (9)	0.65463 (9)	0.0114 (2)
O13A	−0.15562 (11)	0.42424 (9)	0.68263 (9)	0.0099 (2)
H16A	−0.101 (3)	0.395 (2)	0.626 (2)	0.029 (5)*
C1A	−0.27937 (15)	0.42486 (13)	0.95554 (13)	0.0095 (3)
C2A	−0.15323 (16)	0.50579 (13)	0.85584 (13)	0.0099 (3)
H14A	−0.088 (2)	0.5291 (17)	0.9052 (17)	0.011 (4)*
H15A	−0.209 (2)	0.5897 (19)	0.8023 (18)	0.019 (4)*
C3A	−0.05408 (15)	0.43861 (13)	0.76326 (13)	0.0087 (3)
C4A	0.07926 (16)	0.52892 (13)	0.67715 (13)	0.0097 (3)
H17A	0.138 (2)	0.4872 (18)	0.6159 (18)	0.014 (4)*
H18A	0.148 (2)	0.5361 (16)	0.7318 (17)	0.010 (4)*
C5A	0.01286 (15)	0.66847 (13)	0.59661 (13)	0.0088 (3)
C6A	0.02354 (15)	0.29878 (13)	0.84637 (13)	0.0091 (3)
H19A	−0.415 (4)	0.402 (3)	1.143 (3)	0.078 (10)*
H19	−0.090 (4)	0.861 (3)	0.591 (3)	0.069 (9)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Na1	0.0130 (3)	0.0106 (3)	0.0106 (3)	−0.0013 (2)	−0.0011 (2)	−0.0038 (2)
Na2	0.0106 (3)	0.0124 (3)	0.0117 (3)	−0.0022 (2)	−0.0012 (2)	−0.0053 (2)
Na3	0.0120 (3)	0.0112 (3)	0.0102 (3)	−0.0002 (2)	−0.0019 (2)	−0.0040 (2)
Na4	0.0160 (3)	0.0117 (3)	0.0137 (3)	−0.0042 (2)	−0.0051 (2)	0.0009 (2)
O1W	0.0162 (5)	0.0143 (5)	0.0132 (5)	−0.0023 (4)	−0.0003 (4)	−0.0020 (4)
O2W	0.0163 (5)	0.0145 (5)	0.0150 (5)	−0.0029 (4)	−0.0018 (4)	−0.0021 (4)
O3W	0.0150 (5)	0.0154 (5)	0.0105 (5)	−0.0042 (4)	−0.0025 (4)	−0.0040 (4)
O7	0.0153 (5)	0.0116 (5)	0.0123 (5)	0.0038 (4)	−0.0041 (4)	−0.0064 (4)
O8	0.0144 (5)	0.0127 (5)	0.0108 (5)	0.0010 (4)	−0.0039 (4)	−0.0052 (4)
O9	0.0118 (5)	0.0101 (5)	0.0105 (5)	−0.0037 (4)	−0.0024 (4)	−0.0018 (4)
O10	0.0120 (5)	0.0118 (5)	0.0088 (5)	−0.0023 (4)	−0.0003 (4)	−0.0043 (4)
O11	0.0120 (5)	0.0091 (5)	0.0105 (5)	−0.0018 (4)	−0.0007 (4)	−0.0025 (4)
O12	0.0146 (5)	0.0112 (5)	0.0088 (5)	−0.0031 (4)	−0.0003 (4)	−0.0035 (4)
O13	0.0094 (5)	0.0096 (5)	0.0117 (5)	−0.0024 (4)	−0.0008 (4)	−0.0050 (4)
C1	0.0082 (6)	0.0084 (6)	0.0094 (6)	−0.0032 (5)	0.0011 (5)	−0.0018 (5)
C2	0.0100 (6)	0.0096 (6)	0.0085 (6)	−0.0012 (5)	−0.0018 (5)	−0.0033 (5)
C3	0.0083 (6)	0.0081 (6)	0.0099 (6)	−0.0011 (5)	−0.0017 (5)	−0.0031 (5)
C4	0.0088 (6)	0.0092 (6)	0.0089 (6)	−0.0011 (5)	−0.0006 (5)	−0.0020 (5)
C5	0.0059 (6)	0.0105 (6)	0.0095 (6)	0.0019 (5)	−0.0025 (5)	−0.0025 (5)
C6	0.0064 (6)	0.0077 (6)	0.0103 (7)	0.0026 (5)	−0.0020 (5)	−0.0021 (5)
O7A	0.0178 (5)	0.0129 (5)	0.0108 (5)	−0.0048 (4)	0.0044 (4)	−0.0063 (4)
O8A	0.0139 (5)	0.0090 (5)	0.0102 (5)	−0.0024 (4)	−0.0004 (4)	−0.0029 (4)
O9A	0.0122 (5)	0.0140 (5)	0.0111 (5)	−0.0017 (4)	−0.0043 (4)	−0.0027 (4)
O10A	0.0128 (5)	0.0098 (5)	0.0136 (5)	−0.0006 (4)	−0.0014 (4)	−0.0051 (4)
O11A	0.0126 (5)	0.0116 (5)	0.0085 (5)	−0.0005 (4)	−0.0013 (4)	−0.0026 (4)
O12A	0.0148 (5)	0.0090 (5)	0.0111 (5)	−0.0003 (4)	−0.0034 (4)	−0.0037 (4)
O13A	0.0096 (5)	0.0124 (5)	0.0090 (5)	−0.0007 (4)	−0.0022 (4)	−0.0049 (4)
C1A	0.0101 (6)	0.0088 (6)	0.0083 (6)	0.0018 (5)	−0.0032 (5)	−0.0017 (5)
C2A	0.0105 (6)	0.0097 (6)	0.0094 (6)	−0.0016 (5)	−0.0003 (5)	−0.0035 (5)
C3A	0.0085 (6)	0.0090 (6)	0.0088 (6)	−0.0012 (5)	−0.0022 (5)	−0.0029 (5)
C4A	0.0089 (6)	0.0096 (6)	0.0098 (6)	−0.0004 (5)	−0.0010 (5)	−0.0027 (5)
C5A	0.0053 (6)	0.0101 (6)	0.0102 (6)	−0.0033 (5)	0.0019 (5)	−0.0029 (5)
C6A	0.0063 (6)	0.0111 (6)	0.0077 (6)	−0.0012 (5)	0.0024 (5)	−0.0021 (5)

Geometric parameters (Å, º)

Na1—O2W^i	2.3901 (11)	O10—Na2^ix	2.4085 (10)
Na1—O10^ii	2.3618 (11)	O10—C6	1.2612 (17)
Na1—O11^iii	2.4017 (10)	O11—Na1^x	2.4017 (10)
Na1—O7A	2.3207 (11)	O11—C5	1.2351 (17)
Na1—O8A^iv	2.7499 (11)	O12—Na4^vii	2.7435 (11)
Na1—O9A^v	2.3405 (11)	O12—C5	1.3027 (17)
Na2—O1W^v	2.4765 (11)	O13—Na2^ix	2.5209 (11)
Na2—O8^vi	2.3917 (11)	O13—H16	0.83 (2)
Na2—O10^vi	2.4085 (10)	O13—C3	1.4158 (16)
Na2—O13^vi	2.5209 (11)	C1—C2	1.5127 (18)
Na2—O8A	2.4128 (11)	C2—H14	0.940 (18)
Na2—O10A	2.3995 (11)	C2—H15	0.982 (19)
Na2—O13A	2.4647 (11)	C2—C3	1.5282 (18)
Na3—O3W	2.4713 (11)	C3—C4	1.5533 (18)
Na3—O7^vii	2.3774 (11)	C3—C6	1.5572 (18)
Na3—O8	2.5820 (11)	C4—H17	0.997 (18)
Na3—O9^viii	2.3989 (10)	C4—H18	0.962 (17)
Na3—O10A^ix	2.2918 (11)	C4—C5	1.5139 (18)
Na3—O11A^vii	2.4512 (10)	O7A—C1A	1.2896 (17)
Na4—O1W	2.4397 (12)	O7A—H19A	1.20 (3)
Na4—O2W	2.3810 (12)	O8A—Na1^iv	2.7499 (11)
Na4—O3W	2.3430 (11)	O8A—Na4^v	2.3157 (10)
Na4—O9^viii	2.2851 (10)	O8A—C1A	1.2368 (17)
Na4—O12^vii	2.7435 (11)	O9A—Na1^v	2.3405 (11)
Na4—O8A^v	2.3157 (10)	O9A—C6A	1.2588 (17)
O1W—Na2^v	2.4765 (11)	O10A—Na3^vi	2.2918 (11)
O1W—H1W	0.87 (3)	O10A—C6A	1.2528 (17)
O1W—H2W	0.81 (3)	O11A—Na3^vii	2.4512 (10)
O2W—Na1^viii	2.3902 (11)	O11A—C5A	1.2342 (17)
O2W—H3W	0.80 (3)	O12A—C5A	1.2997 (17)
O2W—H4W	0.84 (3)	O12A—H19	1.25 (3)
O3W—H5W	0.82 (3)	O13A—H16A	0.84 (2)
O3W—H6W	0.86 (2)	O13A—C3A	1.4157 (16)
O7—Na3^vii	2.3773 (11)	C1A—C2A	1.5112 (18)
O7—C1	1.2955 (17)	C2A—H14A	0.960 (18)
O7—H19	1.20 (3)	C2A—H15A	0.99 (2)
O8—Na2^ix	2.3917 (11)	C2A—C3A	1.5268 (18)
O8—C1	1.2357 (17)	C3A—C4A	1.5530 (18)
O9—Na3^i	2.3988 (10)	C3A—C6A	1.5626 (18)
O9—Na4^i	2.2851 (10)	C4A—H17A	0.971 (19)
O9—C6	1.2549 (17)	C4A—H18A	0.946 (18)
O10—Na1^ii	2.3618 (11)	C4A—C5A	1.5156 (18)
O2W^i—Na1—O11^iii	156.26 (4)	C5—O11—Na1^x	131.75 (9)
O2W^i—Na1—O8A^iv	75.81 (4)	C5—O12—Na4^vii	152.04 (8)
O10^ii—Na1—O2W^i	98.54 (4)	Na2^ix—O13—H16	90.8 (14)
O10^ii—Na1—O11^iii	83.03 (4)	C3—O13—Na2^ix	106.96 (7)
O10^ii—Na1—O8A^iv	87.71 (3)	C3—O13—H16	108.1 (14)
O11^iii—Na1—O8A^iv	80.60 (3)	O7—C1—C2	112.53 (11)
O7A—Na1—O2W^i	97.21 (4)	O8—C1—O7	123.49 (12)
O7A—Na1—O10^ii	159.74 (4)	O8—C1—C2	123.98 (12)
O7A—Na1—O11^iii	77.44 (4)	C1—C2—H14	105.8 (10)
O7A—Na1—O8A^iv	83.87 (4)	C1—C2—H15	104.2 (11)
O7A—Na1—O9A^v	95.46 (4)	C1—C2—C3	117.38 (11)
O9A^v—Na1—O2W^i	88.70 (4)	H14—C2—H15	107.8 (14)
O9A^v—Na1—O10^ii	97.56 (4)	C3—C2—H14	111.4 (10)
O9A^v—Na1—O11^iii	114.69 (4)	C3—C2—H15	109.7 (10)
O9A^v—Na1—O8A^iv	164.25 (4)	O13—C3—C2	107.07 (10)
O8^vi—Na2—O1W^v	87.53 (4)	O13—C3—C4	111.32 (10)
O8^vi—Na2—O10^vi	86.15 (4)	O13—C3—C6	111.84 (11)
O8^vi—Na2—O13^vi	73.84 (4)	C2—C3—C4	109.53 (11)
O8^vi—Na2—O8A	169.75 (4)	C2—C3—C6	110.59 (10)
O8^vi—Na2—O10A	91.46 (4)	C4—C3—C6	106.52 (10)
O8^vi—Na2—O13A	114.69 (4)	C3—C4—H17	109.6 (10)
O10^vi—Na2—O1W^v	88.39 (4)	C3—C4—H18	109.9 (9)
O10^vi—Na2—O13^vi	66.13 (3)	H17—C4—H18	109.3 (14)
O10^vi—Na2—O8A	94.93 (4)	C5—C4—C3	111.88 (11)
O10^vi—Na2—O13A	122.23 (4)	C5—C4—H17	106.8 (10)
O8A—Na2—O1W^v	82.32 (4)	C5—C4—H18	109.3 (9)
O8A—Na2—O13^vi	115.91 (4)	O11—C5—O12	122.67 (12)
O8A—Na2—O13A	73.28 (3)	O11—C5—C4	121.45 (12)
O10A—Na2—O1W^v	81.90 (4)	O12—C5—C4	115.87 (11)
O10A—Na2—O10^vi	170.09 (4)	O9—C6—O10	125.63 (12)
O10A—Na2—O13^vi	122.36 (4)	O9—C6—C3	116.04 (11)
O10A—Na2—O8A	85.75 (4)	O10—C6—C3	118.32 (11)
O10A—Na2—O13A	67.43 (3)	C1A—O7A—Na1	142.00 (9)
O13A—Na2—O1W^v	141.65 (4)	C1A—O7A—H19A	117.2 (15)
O13A—Na2—O13^vi	69.45 (3)	Na2—O8A—Na1^iv	83.21 (3)
O3W—Na3—O8	82.77 (3)	Na4^v—O8A—Na1^iv	94.23 (3)
O7^vii—Na3—O3W	98.24 (4)	Na4^v—O8A—Na2	98.57 (4)
O7^vii—Na3—O8	91.42 (4)	C1A—O8A—Na1^iv	120.62 (8)
O7^vii—Na3—O9^viii	84.83 (4)	C1A—O8A—Na2	135.06 (9)
O7^vii—Na3—O11A^vii	77.67 (4)	C1A—O8A—Na4^v	115.13 (8)
O9^viii—Na3—O3W	86.33 (4)	C6A—O9A—Na1^v	127.26 (9)
O9^viii—Na3—O8	167.85 (4)	Na3^vi—O10A—Na2	91.98 (4)
O9^viii—Na3—O11A^vii	108.24 (4)	C6A—O10A—Na2	109.60 (8)
O10A^ix—Na3—O3W	101.16 (4)	C6A—O10A—Na3^vi	141.08 (9)
O10A^ix—Na3—O7^vii	160.52 (4)	C5A—O11A—Na3^vii	128.77 (9)
O10A^ix—Na3—O8	89.27 (4)	C5A—O12A—H19	111.2 (13)
O10A^ix—Na3—O9^viii	98.11 (4)	Na2—O13A—H16A	90.1 (14)
O10A^ix—Na3—O11A^vii	83.15 (4)	C3A—O13A—Na2	108.01 (7)
O11A^vii—Na3—O3W	164.23 (4)	C3A—O13A—H16A	108.3 (15)
O11A^vii—Na3—O8	82.12 (3)	O7A—C1A—Na4^v	90.36 (8)
O1W—Na4—O12^vii	163.29 (4)	O7A—C1A—C2A	112.97 (11)
O2W—Na4—O1W	99.15 (4)	O8A—C1A—O7A	123.45 (12)
O2W—Na4—O12^vii	68.41 (4)	O8A—C1A—C2A	123.57 (12)
O3W—Na4—O1W	94.02 (4)	C2A—C1A—Na4^v	143.09 (9)
O3W—Na4—O2W	165.55 (5)	C1A—C2A—H14A	106.4 (10)
O3W—Na4—O12^vii	97.48 (4)	C1A—C2A—H15A	105.5 (11)
O9^viii—Na4—O1W	84.11 (4)	C1A—C2A—C3A	116.50 (11)
O9^viii—Na4—O2W	95.14 (4)	H14A—C2A—H15A	108.4 (15)
O9^viii—Na4—O3W	92.09 (4)	C3A—C2A—H14A	111.1 (10)
O9^viii—Na4—O12^vii	107.45 (4)	C3A—C2A—H15A	108.6 (11)
O9^viii—Na4—O8A^v	169.12 (4)	O13A—C3A—C2A	107.23 (10)
O8A^v—Na4—O1W	85.14 (4)	O13A—C3A—C4A	110.39 (10)
O8A^v—Na4—O2W	84.91 (4)	O13A—C3A—C6A	111.81 (10)
O8A^v—Na4—O3W	90.34 (4)	C2A—C3A—C4A	109.74 (11)
O8A^v—Na4—O12^vii	82.72 (3)	C2A—C3A—C6A	109.50 (11)
Na4—O1W—Na2^v	93.62 (4)	C4A—C3A—C6A	108.16 (10)
Na4—O2W—Na1^viii	102.60 (4)	C3A—C4A—H17A	108.9 (10)
Na4—O3W—Na3	88.36 (4)	C3A—C4A—H18A	109.7 (10)
C1—O7—Na3^vii	144.02 (9)	H17A—C4A—H18A	109.0 (14)
C1—O7—H19	116.4 (14)	C5A—C4A—C3A	111.23 (11)
Na2^ix—O8—Na3	85.37 (3)	C5A—C4A—H17A	107.7 (10)
C1—O8—Na2^ix	135.12 (9)	C5A—C4A—H18A	110.2 (10)
C1—O8—Na3	116.99 (8)	O11A—C5A—O12A	122.21 (12)
Na4^i—O9—Na3^i	91.51 (4)	O11A—C5A—C4A	122.11 (12)
C6—O9—Na3^i	129.89 (8)	O12A—C5A—C4A	115.66 (12)
C6—O9—Na4^i	119.94 (8)	O9A—C6A—C3A	116.26 (11)
Na1^ii—O10—Na2^ix	92.19 (4)	O10A—C6A—O9A	125.12 (12)
C6—O10—Na1^ii	140.73 (8)	O10A—C6A—C3A	118.60 (12)
C6—O10—Na2^ix	110.53 (8)
Na1^iv—Na2—O8A—Na4^v	93.28 (4)	O8^vi—Na2—O10A—C6A	158.19 (9)
Na1^iv—Na2—O8A—C1A	−127.35 (13)	O8^vi—Na2—O13A—C3A	−117.77 (8)
Na1^iv—Na2—O10A—Na3^vi	−178.42 (3)	O8—Na3—O3W—Na4	−175.84 (4)
Na1^iv—Na2—O10A—C6A	−31.42 (10)	O8—C1—C2—C3	−11.14 (19)
Na1^iv—Na2—O13A—C3A	103.13 (8)	O9^viii—Na3—O3W—Na4	9.53 (4)
Na1^viii—Na4—O1W—Na2^v	−43.16 (3)	O9^viii—Na3—O8—Na2^ix	138.10 (17)
Na1^viii—Na4—O3W—Na3	161.99 (4)	O9^viii—Na3—O8—C1	−82.7 (2)
Na1^ii—O10—C6—Na2^ix	121.50 (14)	O9^viii—Na4—O1W—Na2^v	−173.86 (4)
Na1^ii—O10—C6—Na4^i	−123.34 (11)	O9^viii—Na4—O2W—Na1^viii	155.76 (5)
Na1^ii—O10—C6—O9	−99.84 (16)	O9^viii—Na4—O3W—Na3	−9.99 (4)
Na1^ii—O10—C6—C3	79.80 (16)	O10^ii—Na1—O7A—C1A	165.62 (14)
Na1^x—O11—C5—O12	8.17 (19)	O10^vi—Na2—O8A—Na1^iv	−10.14 (3)
Na1^x—O11—C5—C4	−173.27 (8)	O10^vi—Na2—O8A—Na4^v	83.14 (4)
Na1—O7A—C1A—Na4^v	177.29 (11)	O10^vi—Na2—O8A—C1A	−137.49 (12)
Na1—O7A—C1A—O8A	−152.86 (11)	O10^vi—Na2—O13A—C3A	140.54 (7)
Na1—O7A—C1A—C2A	26.7 (2)	O11^iii—Na1—O7A—C1A	−178.65 (15)
Na1^iv—O8A—C1A—Na4^v	111.85 (10)	O12^vii—Na4—O1W—Na2^v	−39.06 (15)
Na1^iv—O8A—C1A—O7A	65.38 (15)	O12^vii—Na4—O2W—Na1^viii	−97.49 (5)
Na1^iv—O8A—C1A—C2A	−114.13 (12)	O12^vii—Na4—O3W—Na3	−117.89 (4)
Na1^v—O9A—C6A—O10A	91.30 (15)	O13^vi—Na2—O8A—Na1^iv	55.68 (4)
Na1^v—O9A—C6A—C3A	−90.26 (13)	O13^vi—Na2—O8A—Na4^v	148.96 (4)
Na2^iv—Na1—O7A—C1A	122.96 (14)	O13^vi—Na2—O8A—C1A	−71.67 (13)
Na2^ix—Na3—O3W—Na4	−134.10 (3)	O13^vi—Na2—O10A—Na3^vi	−60.54 (5)
Na2^ix—Na3—O8—C1	139.16 (10)	O13^vi—Na2—O10A—C6A	86.46 (9)
Na2^v—Na4—O2W—Na1^viii	28.21 (4)	O13^vi—Na2—O13A—C3A	−177.81 (8)
Na2^v—Na4—O3W—Na3	117.97 (3)	O13—C3—C4—C5	62.49 (14)
Na2^ix—O8—C1—O7	172.37 (9)	O13—C3—C6—Na2^ix	−25.63 (9)
Na2^ix—O8—C1—C2	−7.3 (2)	O13—C3—C6—Na4^i	−136.59 (11)
Na2^ix—O10—C6—Na4^i	115.17 (5)	O13—C3—C6—O9	−176.47 (11)
Na2^ix—O10—C6—O9	138.67 (11)	O13—C3—C6—O10	3.86 (16)
Na2^ix—O10—C6—C3	−41.70 (13)	C1—C2—C3—O13	64.88 (14)
Na2^ix—O13—C3—C2	−88.15 (10)	C1—C2—C3—C4	−174.29 (11)
Na2^ix—O13—C3—C4	152.17 (8)	C1—C2—C3—C6	−57.19 (15)
Na2^ix—O13—C3—C6	33.14 (11)	C2—C3—C4—C5	−55.72 (14)
Na2—O8A—C1A—Na4^v	−134.67 (14)	C2—C3—C6—Na2^ix	93.60 (9)
Na2—O8A—C1A—O7A	178.86 (9)	C2—C3—C6—Na4^i	−17.36 (18)
Na2—O8A—C1A—C2A	−0.6 (2)	C2—C3—C6—O9	−57.24 (15)
Na2—O10A—C6A—O9A	136.65 (11)	C2—C3—C6—O10	123.09 (12)
Na2—O10A—C6A—C3A	−41.76 (13)	C3—C4—C5—O11	−85.63 (15)
Na2—O13A—C3A—C2A	−89.61 (10)	C3—C4—C5—O12	93.01 (14)
Na2—O13A—C3A—C4A	150.89 (8)	C4—C3—C6—Na2^ix	−147.46 (9)
Na2—O13A—C3A—C6A	30.44 (11)	C4—C3—C6—Na4^i	101.58 (14)
Na3^vi—Na2—O8A—Na1^iv	178.64 (3)	C4—C3—C6—O9	61.70 (14)
Na3^vi—Na2—O8A—Na4^v	−88.08 (4)	C4—C3—C6—O10	−117.96 (12)
Na3^vi—Na2—O8A—C1A	51.29 (13)	C6^vi—Na2—O8A—Na1^iv	−1.39 (4)
Na3^vi—Na2—O10A—C6A	147.00 (10)	C6^vi—Na2—O8A—Na4^v	91.88 (4)
Na3^vi—Na2—O13A—C3A	−78.33 (8)	C6^vi—Na2—O8A—C1A	−128.75 (12)
Na3^vii—O7—C1—O8	−148.29 (11)	C6^vi—Na2—O10A—Na3^vi	4.19 (12)
Na3^vii—O7—C1—C2	31.4 (2)	C6^vi—Na2—O10A—C6A	151.19 (11)
Na3—O8—C1—O7	59.85 (15)	C6^vi—Na2—O13A—C3A	166.14 (7)
Na3—O8—C1—C2	−119.78 (11)	C6^viii—Na4—O1W—Na2^v	−156.30 (5)
Na3^i—O9—C6—Na2^ix	146.76 (11)	C6^viii—Na4—O2W—Na1^viii	141.70 (5)
Na3^i—O9—C6—Na4^i	121.40 (13)	C6^viii—Na4—O3W—Na3	0.92 (5)
Na3^i—O9—C6—O10	82.71 (16)	C6—C3—C4—C5	−175.35 (11)
Na3^i—O9—C6—C3	−96.93 (12)	O7A—C1A—C2A—C3A	164.94 (11)
Na3^vi—O10A—C6A—O9A	−103.39 (16)	O8A^iv—Na1—O7A—C1A	99.65 (15)
Na3^vi—O10A—C6A—C3A	78.20 (17)	O8A—Na2—O10A—Na3^vi	−178.68 (4)
Na3^vii—O11A—C5A—O12A	12.16 (18)	O8A—Na2—O10A—C6A	−31.68 (9)
Na3^vii—O11A—C5A—C4A	−169.68 (9)	O8A—Na2—O13A—C3A	55.33 (8)
Na4^i—Na1—O7A—C1A	63.79 (15)	O8A^v—Na4—O1W—Na2^v	4.45 (4)
Na4^v—Na2—O8A—Na1^iv	−93.28 (4)	O8A^v—Na4—O2W—Na1^viii	−13.32 (5)
Na4^v—Na2—O8A—C1A	139.37 (14)	O8A^v—Na4—O3W—Na3	159.40 (4)
Na4^v—Na2—O10A—Na3^vi	141.48 (3)	O8A—C1A—C2A—C3A	−15.50 (19)
Na4^v—Na2—O10A—C6A	−71.52 (8)	O9A^v—Na1—O7A—C1A	−64.53 (15)
Na4^v—Na2—O13A—C3A	38.47 (8)	O10A—Na2—O8A—Na1^iv	179.78 (3)
Na4^i—O9—C6—Na2^ix	25.4 (2)	O10A—Na2—O8A—Na4^v	−86.94 (4)
Na4^i—O9—C6—O10	−38.70 (17)	O10A—Na2—O8A—C1A	52.43 (12)
Na4^i—O9—C6—C3	141.66 (9)	O10A—Na2—O13A—C3A	−37.02 (7)
Na4^vii—O12—C5—O11	105.06 (18)	O10A^ix—Na3—O3W—Na4	−88.02 (4)
Na4^vii—O12—C5—C4	−73.6 (2)	O10A^ix—Na3—O8—Na2^ix	10.42 (4)
Na4^v—O8A—C1A—O7A	−46.47 (16)	O10A^ix—Na3—O8—C1	149.57 (9)
Na4^v—O8A—C1A—C2A	134.02 (11)	O11A^vii—Na3—O3W—Na4	167.43 (13)
Na4^v—C1A—C2A—C3A	39.8 (2)	O11A^vii—Na3—O8—Na2^ix	−72.77 (3)
O1W^v—Na2—O8A—Na1^iv	−97.84 (4)	O11A^vii—Na3—O8—C1	66.39 (9)
O1W^v—Na2—O8A—Na4^v	−4.56 (4)	O13A—Na2—O8A—Na1^iv	112.08 (3)
O1W^v—Na2—O8A—C1A	134.81 (12)	O13A—Na2—O8A—Na4^v	−154.64 (4)
O1W^v—Na2—O10A—Na3^vi	98.48 (4)	O13A—Na2—O8A—C1A	−15.27 (12)
O1W^v—Na2—O10A—C6A	−114.52 (9)	O13A—Na2—O10A—Na3^vi	−105.03 (4)
O1W^v—Na2—O13A—C3A	2.52 (11)	O13A—Na2—O10A—C6A	41.97 (8)
O1W—Na4—O2W—Na1^viii	70.91 (5)	O13A—C3A—C4A—C5A	59.20 (14)
O1W—Na4—O3W—Na3	74.25 (4)	O13A—C3A—C6A—O9A	−171.79 (11)
O2W^i—Na1—O7A—C1A	24.84 (15)	O13A—C3A—C6A—O10A	6.76 (16)
O2W—Na4—O1W—Na2^v	−79.59 (4)	C1A^v—Na4—O1W—Na2^v	16.94 (5)
O2W—Na4—O3W—Na3	−130.03 (17)	C1A^v—Na4—O2W—Na1^viii	−32.71 (5)
O3W—Na3—O8—Na2^ix	111.76 (4)	C1A^v—Na4—O3W—Na3	176.38 (4)
O3W—Na3—O8—C1	−109.08 (10)	C1A—C2A—C3A—O13A	65.52 (14)
O3W—Na4—O1W—Na2^v	94.45 (4)	C1A—C2A—C3A—C4A	−174.55 (11)
O3W—Na4—O2W—Na1^viii	−84.54 (18)	C1A—C2A—C3A—C6A	−55.98 (15)
O7^vii—Na3—O3W—Na4	93.76 (4)	C2A—C3A—C4A—C5A	−58.78 (14)
O7^vii—Na3—O8—Na2^ix	−150.11 (4)	C2A—C3A—C6A—O9A	−53.09 (15)
O7^vii—Na3—O8—C1	−10.96 (9)	C2A—C3A—C6A—O10A	125.46 (12)
O7—C1—C2—C3	169.19 (11)	C3A—C4A—C5A—O11A	−90.55 (15)
O8^vi—Na2—O8A—Na1^iv	−105.8 (2)	C3A—C4A—C5A—O12A	87.73 (14)
O8^vi—Na2—O8A—Na4^v	−12.5 (2)	C4A—C3A—C6A—O9A	66.46 (14)
O8^vi—Na2—O8A—C1A	126.9 (2)	C4A—C3A—C6A—O10A	−114.99 (13)
O8^vi—Na2—O10A—Na3^vi	11.19 (4)	C6A—C3A—C4A—C5A	−178.18 (11)

Symmetry codes: (i) x−1, y, z; (ii) −x−1, −y+2, −z+2; (iii) x, y−1, z+1; (iv) −x−1, −y+1, −z+2; (v) −x, −y+1, −z+2; (vi) x, y−1, z; (vii) −x, −y+2, −z+1; (viii) x+1, y, z; (ix) x, y+1, z; (x) x, y+1, z−1.

(na2c_DFT)

Crystal data

C12H12Na4O14(H2O)3	α = 68.4610°
Mr = 526.22	β = 79.6170°
Triclinic, P1	γ = 81.7990°
a = 8.6713 Å	V = 925.63 Å^3
b = 10.6475 Å	Z = 2
c = 10.9961 Å	T = 100 K

Data collection

h = →	l = →
k = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Na1	−0.37343	0.67657	1.09352	0.01145*
Na2	−0.26397	0.20115	0.79858	0.01118*
Na3	0.08732	1.08255	0.68250	0.01112*
Na4	0.34457	0.86390	0.85431	0.01460*
O7	−0.16782	0.95531	0.52502	0.01270*
O8	−0.20053	1.04584	0.68290	0.01230*
O9	−0.64112	1.06940	0.68737	0.01090*
O10	−0.53712	1.16842	0.79941	0.01070*
O11	−0.47290	1.51265	0.29363	0.01080*
O12	−0.49766	1.32881	0.24827	0.01140*
O13	−0.36072	1.31975	0.58091	0.00980*
H16	−0.42399	1.38378	0.62003	0.02300*
C1	−0.23465	1.04470	0.57867	0.00910*
C2	−0.35390	1.14280	0.49792	0.00920*
H14	−0.42355	1.08420	0.46821	0.00900*
H15	−0.28636	1.20526	0.40698	0.01500*
C3	−0.46003	1.23681	0.56155	0.00870*
C4	−0.58433	1.32299	0.47061	0.00940*
H17	−0.64219	1.39939	0.51186	0.01100*
H18	−0.67129	1.25721	0.47345	0.00600*
C5	−0.51420	1.39486	0.32859	0.00900*
C6	−0.55479	1.15096	0.69442	0.00870*
O7A	−0.33595	0.47056	1.05018	0.01370*
O8A	−0.32484	0.31834	0.95223	0.01120*
O9A	0.10266	0.30045	0.93971	0.01250*
O10A	0.00830	0.19041	0.83347	0.01180*
O11A	−0.01570	0.69714	0.48311	0.01120*
O12A	−0.01724	0.75439	0.65877	0.01140*
O13A	−0.15225	0.41596	0.68785	0.00990*
H16A	−0.08773	0.38671	0.61789	0.02900*
C1A	−0.27827	0.42098	0.95692	0.00950*
C2A	−0.15358	0.50329	0.85782	0.00990*
H14A	−0.08261	0.53524	0.91194	0.01100*
H15A	−0.21626	0.59489	0.79720	0.01900*
C3A	−0.05159	0.43504	0.76628	0.00870*
C4A	0.07944	0.52678	0.67668	0.00970*
H17A	0.14347	0.47918	0.60764	0.01400*
H18A	0.16142	0.53410	0.73772	0.01000*
C5A	0.01259	0.66803	0.59841	0.00880*
C6A	0.02761	0.29683	0.85249	0.00910*
H19A	−0.41226	0.40666	1.13119	0.07800*
H19	−0.09903	0.87170	0.58711	0.06900*
O1W	0.25806	0.99725	0.99158	0.01550*
H1W	0.34046	1.05682	0.93555	0.04700*
H2W	0.16299	1.05211	0.95978	0.03700*
O2W	0.61368	0.82806	0.87514	0.01610*
H3W	0.68826	0.89557	0.85395	0.04700*
H4W	0.64281	0.78276	0.81112	0.06700*
O3W	0.08969	0.85012	0.82260	0.01340*
H5W	0.05984	0.80182	0.77073	0.03600*
H6W	0.01544	0.82092	0.90413	0.02900*

Bond lengths (Å)

Na1—O10^i	2.333	C1—C2	1.513
Na1—O11^ii	2.357	C2—H14	1.090
Na1—O7A	2.377	C2—H15	1.094
Na1—O8A^iii	2.741	C2—C3	1.536
Na1—O9A^iv	2.344	C3—C4	1.561
Na1—O2W^v	2.363	C3—C6	1.564
Na2—O8^vi	2.385	C4—H17	1.092
Na2—O10^vi	2.441	C4—H18	1.089
Na2—O13^vi	2.496	C4—C5	1.519
Na2—O8A	2.393	O7A—C1A	1.311
Na2—O10A	2.440	O7A—H19A	1.079
Na2—O13A	2.411	O8A—Na1^iii	2.741
Na2—O1W^iv	2.494	O8A—Na4^iv	2.292
Na3—O7^vii	2.424	O8A—C1A	1.239
Na3—O8	2.580	O9A—Na1^iv	2.344
Na3—O9^viii	2.348	O9A—C6A	1.267
Na3—O10A^ix	2.304	O10A—Na3^vi	2.304
Na3—O11A^vii	2.462	O10A—C6A	1.263
Na3—O3W	2.387	O11A—Na3^vii	2.462
Na4—O9^viii	2.284	O11A—C5A	1.251
Na4—O8A^iv	2.292	O12A—C5A	1.293
Na4—O1W	2.391	O13A—H16A	0.986
Na4—O2W	2.349	O13A—C3A	1.413
Na4—O3W	2.331	C1A—C2A	1.506
O7—Na3^vii	2.424	C2A—H14A	1.090
O7—C1	1.312	C2A—H15A	1.092
O7—H19	1.079	C2A—C3A	1.535
O8—Na2^ix	2.385	C3A—C4A	1.556
O8—C1	1.239	C3A—C6A	1.568
O9—Na4^v	2.284	C4A—H17A	1.092
O9—Na3^v	2.348	C4A—H18A	1.090
O9—C6	1.255	C4A—C5A	1.523
O10—Na2^ix	2.441	O1W—Na2^iv	2.494
O10—Na1^i	2.333	O1W—H1W	0.988
O10—C6	1.273	O1W—H2W	0.980
O11—Na1^x	2.357	O2W—Na1^viii	2.363
O11—C5	1.254	O2W—H3W	0.972
O12—C5	1.295	O2W—H4W	0.971
O13—Na2^ix	2.496	O3W—H5W	0.981
O13—H16	0.987	O3W—H6W	0.979
O13—C3	1.410

Symmetry codes: (i) −x−1, −y+2, −z+2; (ii) x, y−1, z+1; (iii) −x−1, −y+1, −z+2; (iv) −x, −y+1, −z+2; (v) x−1, y, z; (vi) x, y−1, z; (vii) −x, −y+2, −z+1; (viii) x+1, y, z; (ix) x, y+1, z; (x) x, y+1, z−1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O7A—H19A···O12	1.079	1.393	2.465	171.1
O7—H19···O12A	1.079	1.382	2.456	172.5
O13A—H16A···O11A	0.986	1.725	2.698	168.3
O13—H16···O11	0.987	1.760	2.743	173.4
O1W—H1W···O10	0.988	1.806	2.772	165.0
O3W—H5W···O12A	0.981	1.751	2.714	165.9
O3W—H6W···O9A	0.979	1.945	2.881	159.0
O1W—H2W···O10A	0.980	2.122	3.067	161.4
O2W—H4W···O12	0.971	2.171	2.877	128.5
O2W—H3W···O8	0.972	2.146	2.946	138.6
O2W—H3W···O1W	0.972	2.503	3.166	125.3